I'm doing spin polarized calculation. So I should delete case.clmcorup and and case.clmcordn and case.clmsum_old. Does it seem right?
On Fri, Sep 2, 2016 at 6:02 AM, Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Yes. You can "miss use" mixer for that. > > Make sure there is no case.clmcore nor an clmsum_old file, just a > case.clmval. x mixer will just convert the clmval file into clmsum. > > On 09/02/2016 02:58 PM, Yundi Quan wrote: > >> Is there a way to automatically convert case.clmval into case.clmsum >> format? case.clmsum has slightly different Y00 term from case.clmval. >> >> >> >> >> On Fri, Sep 2, 2016 at 1:26 AM, Víctor Luaña Cabal >> <vic...@fluor.quimica.uniovi.es <mailto:vic...@fluor.quimica.uniovi.es>> >> wrote: >> >> On Fri, Sep 02, 2016 at 12:21:24AM -0700, Yundi Quan wrote: >> > The lowest value is -0.35234088194673E-02. I'm using modified >> Beck-John. >> >> I should not consider that numerical inaccuracy. Something else is at >> work. As Peter Blaha, says converging RMT's and kpoints can be quite >> important. If you can't solve the problem you may plot the density on >> an important plane to guess where the problem appears. >> >> Best, >> Víctor Luaña >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at <mailto:w...@zeus.theochem.tuw >> ien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> <http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> SEARCH the MAILING-LIST at: >> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/ >> index.html >> <http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at >> /index.html> >> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/wi > e...@zeus.theochem.tuwien.ac.at/index.html >
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